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CHEBI:209496 - Isocoumarindole A

Default Structure
ChEBI IDCHEBI:209496
ChEBI NameIsocoumarindole A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H34ClN3O7
Net Charge0
Average Mass608.091
Monoisotopic Mass607.20853
SMILESCOc1cc(OC)c2c(=O)oc([C@@H](C(=O)CCl)[C@]34C[C@H]5C(=O)N(C)[C@H](CC(C)C)C(=O)N5[C@H]3Nc3ccccc34)cc2c1
InChIInChI=1S/C32H34ClN3O7/c1-16(2)10-21-29(39)36-22(28(38)35(21)3)14-32(19-8-6-7-9-20(19)34-31(32)36)27(23(37)15-33)25-12-17-11-18(41-4)13-24(42-5)26(17)30(40)43-25/h6-9,11-13,16,21-22,27,31,34H,10,14-15H2,1-5H3/t21-,22+,27-,31-,32-/m1/s1
InChIKeyYBUHYFWQPAYXRC-KEMSNAIFSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (30785290)
ChEBI Ontology
Outgoing Relation(s)
Isocoumarindole A (CHEBI:209496) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1R,4R,7S,9S)-9-[(1S)-3-chloro-1-(6,8-dimethoxy-1-oxoisochromen-3-yl)-2-oxopropyl]-5-methyl-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione